Summary

IMPPAT Phytochemical identifier: IMPHY006393

Phytochemical name: Codeinone

Synonymous chemical names:
codeinone

External chemical identifiers:
CID:5459910, ChEMBL:CHEMBL257627, ChEBI:18399, ZINC:ZINC000004097036, FDASRS:22B5AW0ANN, SureChEMBL:SCHEMBL100655

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Chemical structure information

SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=CC1=O)C

InChI:
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

InChIKey:
XYYVYLMBEZUESM-CMKMFDCUSA-N

DeepSMILES:
COcccccc6O[C@@H][C@]5CCN[C@H]C%11)[C@@H]6C=CC%10=O))))))C

Functional groups:
CC=CC(C)=O, CN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C3Cc4cccc5c4C2(CCN3)C1O5

Scaffold Graph/Node level:
OC1CCC2C3CC4CCCC5OC1C2(CCN3)C45

Scaffold Graph level:
CC1CCC2C3CCCC24C1CC1CCCC(C3)C14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Morphinans

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Morphinan alkaloids

NP-Likeness score: 2.049

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Chemical structure download